smiles
stringlengths 1
98
| Compound ID
stringlengths 3
49
| ESOL predicted log solubility in mols per litre
float64 -9.7
1.09
| Minimum Degree
int64 0
2
| Molecular Weight
float64 16
781
| Number of H-Bond Donors
int64 0
11
| Number of Rings
int64 0
8
| Number of Rotatable Bonds
int64 0
23
| Polar Surface Area
float64 0
269
| measured log solubility in mols per litre
float64 -11.6
1.58
|
|---|---|---|---|---|---|---|---|---|---|
CCN2c1ccccc1N(C)C(=O)c3cccnc23
|
RTI 5
| -3.471 | 1 | 253.305 | 0 | 3 | 1 | 36.44 | -3.324 |
CC(Cl)Cl
|
1,1-Dichloroethane
| -1.576 | 1 | 98.96 | 0 | 0 | 0 | 0 | -1.29 |
Nc1ccc(cc1)S(N)(=O)=O
|
Sulfanilamide
| -0.954 | 1 | 172.209 | 2 | 1 | 1 | 86.18 | -1.34 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O
|
Isopropalin
| -5.306 | 1 | 309.366 | 0 | 1 | 8 | 89.52 | -6.49 |
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
|
Lindane
| -4.009 | 1 | 290.832 | 0 | 1 | 0 | 0 | -4.64 |
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
|
Isofenphos
| -4.538 | 1 | 345.401 | 1 | 1 | 8 | 56.79 | -4.194 |
Clc1cccc(Cl)c1Cl
|
1,2,3-Trichlorobenzene
| -4.008 | 1 | 181.449 | 0 | 1 | 0 | 0 | -4 |
ClC(Cl)(Cl)Cl
|
Tetrachloromethane
| -2.607 | 1 | 153.823 | 0 | 0 | 0 | 0 | -2.31 |
O=N(=O)c1cc(Cl)c(Cl)cc1
|
3,4-Dichloronitrobenzene
| -3.448 | 1 | 192.001 | 0 | 1 | 1 | 43.14 | -3.2 |
OC1CCCCCCC1
|
Cyclooctanol
| -2.14 | 1 | 128.215 | 1 | 1 | 0 | 20.23 | -1.29 |
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
|
17a-Methyltestosterone
| -4.073 | 1 | 302.458 | 1 | 4 | 0 | 37.3 | -3.999 |
CCOc1ccc(NC(N)=O)cc1
|
Dulcin
| -2.167 | 1 | 180.207 | 2 | 1 | 3 | 64.35 | -2.17 |
C/C1CCC(\C)CC1
|
trans-1,4-Dimethylcyclohexane
| -3.305 | 1 | 112.216 | 0 | 1 | 0 | 0 | -4.47 |
c1cnc2c(c1)ccc3ncccc23
|
1,7-phenantroline
| -2.994 | 2 | 180.21 | 0 | 3 | 0 | 25.78 | -2.68 |
COC(C)(C)C
|
Methyl t-butyl ether
| -0.984 | 1 | 88.15 | 0 | 0 | 0 | 9.23 | -0.24 |
COc1ccc(C=CC)cc1
|
Anethole
| -3.254 | 1 | 148.205 | 0 | 1 | 2 | 9.23 | -3.13 |
CCCCCCCCCCCCCCCCO
|
1-Hexadecanol
| -4.94 | 1 | 242.447 | 1 | 0 | 14 | 20.23 | -7 |
O=c1cc[nH]c(=O)[nH]1
|
uracil
| -0.441 | 1 | 112.088 | 2 | 1 | 0 | 65.72 | -1.488 |
Nc1ncnc2nc[nH]c12
|
adenine
| -1.255 | 1 | 135.13 | 2 | 2 | 0 | 80.48 | -2.12 |
Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl
|
2,2',3,4,5-PCB
| -6.709 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.21 |
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3
|
Ancymidol
| -2.181 | 1 | 256.305 | 1 | 3 | 4 | 55.24 | -2.596 |
c1ccc2c(c1)c3cccc4c3c2cc5ccccc54
|
Benzo(b)fluoranthene
| -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.23 |
O=C(Nc1ccccc1)Nc2ccccc2
|
Carbanilide
| -3.611 | 1 | 212.252 | 2 | 2 | 2 | 41.13 | -3.15 |
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
|
phenobarbital
| -2.272 | 1 | 232.239 | 2 | 2 | 2 | 75.27 | -2.322 |
Clc1ccc(cc1)c2cccc(Cl)c2Cl
|
2',3,4-PCB
| -5.686 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.29 |
CC(C)c1ccc(NC(=O)N(C)C)cc1
|
Isoproturon
| -2.867 | 1 | 206.289 | 1 | 1 | 2 | 32.34 | -3.536 |
CCN(CC)C(=O)CSc1ccc(Cl)nn1
|
Azintamide
| -2.231 | 1 | 259.762 | 0 | 1 | 5 | 46.09 | -1.716 |
CCC(C)(C)CO
|
2,2-Dimethyl-1-butanol
| -1.365 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -1.04 |
CCCOC(=O)CCC
|
Ethyl pentanoate
| -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.75 |
Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
|
2,4,6-Trinitrotoluene
| -2.606 | 1 | 227.132 | 0 | 1 | 3 | 129.42 | -3.22 |
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
|
Bensulide
| -4.99 | 1 | 397.524 | 1 | 1 | 10 | 64.63 | -4.2 |
C1CCCCCC1
|
Cycloheptane
| -2.916 | 2 | 98.189 | 0 | 1 | 0 | 0 | -3.51 |
CCCOC=O
|
Propyl formate
| -0.757 | 1 | 88.106 | 0 | 0 | 3 | 26.3 | -0.49 |
CC(C)c1ccccc1C
|
2-Isopropyltoluene
| -3.585 | 1 | 134.222 | 0 | 1 | 1 | 0 | -3.76 |
Nc1cccc(Cl)c1
|
m-Chloroaniline
| -2.392 | 1 | 127.574 | 1 | 1 | 0 | 26.02 | -1.37 |
CC(C)CC(C)C
|
2,4-Dimethylpentane
| -2.938 | 1 | 100.205 | 0 | 0 | 2 | 0 | -4.26 |
o1c2ccccc2c3ccccc13
|
Dibenzofurane
| -4.201 | 2 | 168.195 | 0 | 3 | 0 | 13.14 | -4.6 |
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
|
ethofumesate
| -3.184 | 1 | 286.349 | 0 | 2 | 4 | 61.83 | -3.42 |
CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
|
Fluometuron
| -3.065 | 1 | 232.205 | 1 | 1 | 1 | 32.34 | -3.43 |
c3ccc2nc1ccccc1cc2c3
|
Acridine
| -3.846 | 2 | 179.222 | 0 | 3 | 0 | 12.89 | -3.67 |
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
|
Cortisone
| -2.893 | 1 | 360.45 | 2 | 4 | 2 | 91.67 | -3.11 |
OCC1OC(O)C(O)C(O)C1O
|
glucose
| 0.501 | 1 | 180.156 | 5 | 1 | 1 | 110.38 | 0.74 |
Cc1cccc(O)c1
|
3-Methylphenol
| -2.313 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.68 |
CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O
|
Indapamide
| -4.345 | 1 | 365.842 | 2 | 3 | 3 | 92.5 | -3.586 |
CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23
|
Lovastatin
| -4.731 | 1 | 404.547 | 1 | 3 | 6 | 72.83 | -6.005 |
O=N(=O)c1ccc(cc1)N(=O)=O
|
1,4-Dinitrobenzene
| -2.281 | 1 | 168.108 | 0 | 1 | 2 | 86.28 | -3.39 |
CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3
|
Reposal
| -2.781 | 1 | 262.309 | 2 | 3 | 2 | 75.27 | -2.696 |
CCCCCCCCCC(=O)OCC
|
Ethyl decanoate
| -3.671 | 1 | 200.322 | 0 | 0 | 9 | 26.3 | -4.1 |
CN(C)C(=O)Nc1ccccc1
|
Fenuron
| -1.847 | 1 | 164.208 | 1 | 1 | 1 | 32.34 | -1.6 |
CCCOCC
|
Ethyl propyl ether
| -1.072 | 1 | 88.15 | 0 | 0 | 3 | 9.23 | -0.66 |
CC(C)O
|
2-Propanol
| -0.261 | 1 | 60.096 | 1 | 0 | 0 | 20.23 | 0.43 |
Cc1ccc2ccccc2c1
|
2-Methylnapthalene
| -3.802 | 1 | 142.201 | 0 | 2 | 0 | 0 | -3.77 |
ClC(Br)Br
|
Chlorodibromethane
| -2.54 | 1 | 208.28 | 0 | 0 | 0 | 0 | -1.9 |
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2
|
Hexestrol
| -4.854 | 1 | 270.372 | 2 | 2 | 5 | 40.46 | -4.43 |
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
|
Malathion
| -3.391 | 1 | 330.364 | 0 | 0 | 9 | 71.06 | -3.37 |
ClCc1ccccc1
|
Benzylchloride
| -2.887 | 1 | 126.586 | 0 | 1 | 1 | 0 | -2.39 |
C/C=C/C=O
|
t-Crotonaldehyde
| -0.604 | 1 | 70.091 | 0 | 0 | 1 | 17.07 | 0.32 |
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
|
Chlorbromuron
| -3.938 | 1 | 293.548 | 1 | 1 | 2 | 41.57 | -3.924 |
Cc1c2ccccc2c(C)c3ccccc13
|
9,10-Dimethylanthracene
| -5.228 | 1 | 206.288 | 0 | 3 | 0 | 0 | -6.57 |
CCCCCC(=O)OC
|
Methyl hexanoate
| -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.87 |
CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C
|
Dimefuron
| -3.831 | 1 | 338.795 | 1 | 2 | 2 | 80.37 | -4.328 |
CC(=O)Nc1ccc(F)cc1
|
p-Fluoroacetanilide
| -2.181 | 1 | 153.156 | 1 | 1 | 1 | 29.1 | -1.78 |
CCc1cccc(CC)c1N(COC)C(=O)CCl
|
alachlor
| -3.319 | 1 | 269.772 | 0 | 1 | 6 | 29.54 | -3.26 |
C1CCC=CC1
|
Cyclohexene
| -2.16 | 2 | 82.146 | 0 | 1 | 0 | 0 | -2.59 |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
|
Hydrocortisone
| -3.159 | 1 | 362.466 | 3 | 4 | 2 | 94.83 | -3.09 |
c1cncnc1
|
Pyrimidine
| -0.884 | 2 | 80.09 | 0 | 1 | 0 | 25.78 | 1.1 |
Clc1ccc(cc1)N(=O)=O
|
p-Chloronitrobenzene
| -2.901 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.92 |
CCC(=O)OC
|
Methyl propionate
| -0.836 | 1 | 88.106 | 0 | 0 | 1 | 26.3 | -0.14 |
Clc1ccccc1N(=O)=O
|
o-Chloronitrobenzene
| -2.775 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.55 |
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
|
Neburon
| -4.157 | 1 | 275.179 | 1 | 1 | 4 | 32.34 | -4.77 |
CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C
|
Buthidazole
| -2.398 | 1 | 256.331 | 1 | 2 | 1 | 69.56 | -1.877 |
O=N(=O)c1ccccc1
|
Nitrobenzene
| -2.288 | 1 | 123.111 | 0 | 1 | 1 | 43.14 | -1.8 |
Ic1ccccc1
|
Iodobenzene
| -3.8 | 1 | 204.01 | 0 | 1 | 0 | 0 | -3.01 |
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O
|
Metolazone
| -3.777 | 1 | 365.842 | 2 | 3 | 2 | 92.5 | -3.78 |
COc1ccccc1OCC(O)COC(N)=O
|
Methocarbamol
| -1.428 | 1 | 241.243 | 2 | 1 | 6 | 91.01 | -0.985 |
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
|
butachlor
| -4.347 | 1 | 311.853 | 0 | 1 | 9 | 29.54 | -4.19 |
Oc1cccc(Cl)c1Cl
|
2,3-Dichlorophenol
| -3.144 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.3 |
CCCC(=O)OC
|
Propyl butyrate
| -1.191 | 1 | 102.133 | 0 | 0 | 2 | 26.3 | -1.92 |
CCC(=O)Nc1ccc(Cl)c(Cl)c1
|
Propanil
| -3.644 | 1 | 218.083 | 1 | 1 | 2 | 29.1 | -3 |
Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3
|
Triamterene
| -3.051 | 1 | 253.269 | 3 | 3 | 1 | 129.62 | -2.404 |
CCCCCC(=O)OCC
|
Ethyl hexanoate
| -2.254 | 1 | 144.214 | 0 | 0 | 5 | 26.3 | -2.35 |
OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl
|
chloralose
| -1.887 | 1 | 309.529 | 3 | 2 | 2 | 88.38 | -1.84 |
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
|
Amitraz
| -5.533 | 1 | 293.414 | 0 | 2 | 4 | 27.96 | -5.47 |
COc1nc(NC(C)C)nc(NC(C)C)n1
|
Prometon
| -3.448 | 1 | 225.296 | 2 | 1 | 5 | 71.96 | -2.478 |
CCCCCCC=C
|
1-Octene
| -3.073 | 1 | 112.216 | 0 | 0 | 5 | 0 | -4.44 |
Cc1ccc(N)cc1
|
p-Methylaniline
| -1.954 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -1.21 |
Nc1nccs1
|
aminothiazole
| -1.226 | 1 | 100.146 | 1 | 1 | 0 | 38.91 | -0.36 |
c1ccccc1(OC(=O)NC)
|
Metolcarb
| -1.947 | 1 | 151.165 | 1 | 1 | 1 | 38.33 | -1.803 |
CCCC(O)CC
|
3-Hexanol
| -1.324 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.8 |
c3ccc2c(O)c1ccccc1cc2c3
|
9-anthrol
| -4.148 | 1 | 194.233 | 1 | 3 | 0 | 20.23 | -4.73 |
Cc1ccc2cc3ccccc3cc2c1
|
2-Methylanthracene
| -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -6.96 |
Cc1cccc(C)c1C
|
1,2,3-Trimethylbenzene
| -3.312 | 1 | 120.195 | 0 | 1 | 0 | 0 | -3.2 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1
|
Aminocarb
| -2.677 | 1 | 208.261 | 1 | 1 | 2 | 41.57 | -2.36 |
CCCCCCCC(C)O
|
2-Nonanol
| -2.387 | 1 | 144.258 | 1 | 0 | 6 | 20.23 | -2.74 |
CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2
|
Methyldymron
| -3.863 | 1 | 268.36 | 1 | 2 | 3 | 32.34 | -3.35 |
CCCC(=O)CC
|
3-Hexanone
| -1.266 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -0.83 |
Oc1c(Br)cc(C#N)cc1Br
|
bromoxynil
| -3.793 | 1 | 276.915 | 1 | 1 | 0 | 44.02 | -3.33 |
Clc1ccc(cc1Cl)c2ccccc2
|
3,4-PCB
| -5.223 | 1 | 223.102 | 0 | 2 | 1 | 0 | -6.39 |
CN(C(=O)COc1nc2ccccc2s1)c3ccccc3
|
Mefenacet
| -4.504 | 1 | 298.367 | 0 | 3 | 4 | 42.43 | -4.873 |
Oc1cccc2ncccc12
|
5-hydroxyquinoline
| -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.54 |
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